4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide

C12H11BrFN3O2S — CID 104599451

IUPAC4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-7-5-8(2)16-12(15-7)17-20(18,19)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3,(H,15,16,17)
InChIKeyNTFBAVWPIDOXTA-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.80
Rot. Bonds3

About 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide

4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide (PubChem CID 104599451) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide
PubChem CID104599451
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C12H11BrFN3O2S/c1-7-5-8(2)16-12(15-7)17-20(18,19)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3,(H,15,16,17)
InChIKeyNTFBAVWPIDOXTA-UHFFFAOYSA-N
XLogP2.80
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide (CID 104599451) is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)c(F)c2)n1.
What is the InChIKey of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide?
The InChIKey is NTFBAVWPIDOXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-7-5-8(2)16-12(15-7)17-20(18,19)9-3-4-10(13)11(14)6-9/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide?
4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide has a molecular weight of 360.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 104599451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).